4-Methyl-5-thiazoleethanol Yeasty Sulphurous Oily Nutty Meaty Juicy Fatty/ Oily Fatty Cooked Brothy Bready Beefy 137-00-8 137-00-8 Beefy Bready Brothy Cooked Fatty Fatty/ Oily Juicy Meaty Nutty Oily Sulphurous Yeasty Common Name :4-Methyl-5-thiazoleethanol IUPAC Name :2-(4-methyl-1,3-thiazol-5-yl)ethanol Molecular Formula :C6H9NOS SMILES :CC1=C(SC=N1)CCO Inchi :1S/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3 Inchi Key :BKAWJIRCKVUVED-UHFFFAOYSA-N Cas No :137-00-8
Name Value Lipinski Violations 0 Ghose Violations 3 Veber Violations 0 Egan Violations 0 Muegge Violations 1
Name Value Molecular Weight (g/mol) 143.21 Mass (g/mol) 143.04 Molar Refractivity 38.01 Net Charge HBD 1 HBA 2 Rt Bonds 2 Rings 1 TPSA 61.36 Hetero Atoms 3 Heavy Atoms 9 Aromatic Heavy Atoms 5 Melting Point (°C) <25 Boiling Point (°C@760.00mm Hg) 279.00 to 281.00 Vapor Pressure (mmHg@25.00 °C) 0.003 Vapor Density (Air =1) 4.9 Fraction Csp3 0.50 LogP 0.986 iLOGP 1.65 XLOGP3 0.85 WLOGP 0.99 MLOGP -0.09 ESOL Log S -1.54 ESOL Solubility (mg/ml) 4.11 ESOL Solubility (mol/l) 0.029 ESOL Class: esol_class Very soluble Ali Log S -1.72 Ali Solubility (mg/ml) 2.72 Ali Solubility (mol/l) 0.02 Ali Class Very soluble Silicos-IT LogSw -1.89 Silicos-IT Solubility (mg/ml) 1.84 Silicos-IT Solubility (mol/l) 0.01 Silicos-IT Class Soluble
Name Value GI Absorption High BBB Permeable 1 PgP Substrate 0 Log Kp (cm/s) -6.57 Bioavailability Score 0.55 Caco2 1 Human Intestinal Absorption 1 Plasm Protein Binding 0.723 CYP1A2 Inhibitor 0 CYP2C19 Inhibitor 0 CYP2C9 Inhibitor 0 CYP2D6 inhibitor 0 CYP3A4 inhibitor 0 Ames mutagenesis 0 Acute Oral Toxicity 1.53 Carcinogenicity (Binary) 0 Carcinogenicity (Trinary) Non-required Eye Irritation 1 Hepatotoxicity 0 Androgen Receptor Binding 0 Aromatase Binding 0 Estrogen Receptor Binding 0 Glucocorticoid Receptor Binding 0 Thyroid Receptor Binding 0 BRCP inhibitor 0 BSEP inhibitor 0 OATP1B1 inhibitor 1 OATP1B3 inhibitor 1 OATP2B1 inhibitor 0 OCT1 inhibitor 0 OCT2 inhibitor 0
